Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 6, Issue 1, Pages 1-5Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct900442b
Keywords
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Funding
- Air Force Office of Scientific Research
- MEXT, Japan
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Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demonstrated. These tests also demonstrate its utility in providing an efficient means to model large open-shell systems.
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